5AAE
Aurora A kinase bound to an imidazopyridine inhibitor (14d)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Collection date | 2014-04-27 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 81.780, 81.780, 167.840 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 54.125 - 3.110 |
R-factor | 0.2408 |
Rwork | 0.238 |
R-free | 0.29090 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4byi |
RMSD bond length | 0.004 |
RMSD bond angle | 0.807 |
Data reduction software | xia2 |
Data scaling software | xia2 |
Phasing software | PHASER |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 54.120 | 3.190 |
High resolution limit [Å] | 3.110 | 3.110 |
Rmerge | 0.050 | 0.810 |
Number of reflections | 6482 | |
<I/σ(I)> | 23.4 | 2.6 |
Completeness [%] | 99.8 | 99.6 |
Redundancy | 8.7 | 9.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 8.9 | 0.1 M TRIS PH 8.9 0.2 M LITHIUM SULFATE 30 % PEG 4000 |